3,7-dimethyl-1-prop-2-ynyl-8-[(E)-2-thiophen-3-ylethenyl]purine-2,6-dione

Systemtic Name: 3,7-dimethyl-1-prop-2-ynyl-8-[(E)-2-thiophen-3-ylethenyl]purine-2,6-dione Openeye Name: 3,7-dimethyl-1-prop-2-ynyl-8-[(E)-2-(3-thienyl)vinyl]purine-2,6-dione CAS Name: 3,7-dimethyl-1-prop-2-ynyl-8-[(E)-2-(3-thiophenyl)ethenyl]purine-2,6-dione IUPAC Name: 3,7-dimethyl-1-prop-2-ynyl-8-[(E)-2-thiophen-3-ylethenyl]purine-2,6-dione Traditional Name: 3,7-dimethyl-1-propargyl-8-[(E)-2-(3-thienyl)vinyl]xanthine Formula: C16H14N4O2S MolecularWeight: 326.37296

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)C=CC3=CSC=C3

Isomeric SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2C)CC#C)/C=C/C3=CSC=C3

InChI

InChI=1S/C16H14N4O2S/c1-4-8-20-15(21)13-14(19(3)16(20)22)17-12(18(13)2)6-5-11-7-9-23-10-11/h1,5-7,9-10H,8H2,2-3H3/b6-5+